REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l9j_1_D DATA FIRST_RESID 1 DATA SEQUENCE QEGDPEAGAK AFNQCQTCHV IVDDSGTTIA GRNAKTGPNL YGVVGRTAGT DATA SEQUENCE QADFKGYGEG MKEAGAKGLA WDEEHFVQYV QDPTKFLKEY TGDAKAKGKM DATA SEQUENCE TFKLKKEADA HNIWAYLQQV AVRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.009 176.000 0.014 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 2 E N 0.022 120.218 120.200 -0.008 0.000 2.252 2 E HA -0.177 4.173 4.350 -0.000 0.000 0.218 2 E C -0.326 176.281 176.600 0.011 0.000 1.253 2 E CA 0.913 57.283 56.400 -0.050 0.000 0.705 2 E CB -1.284 28.377 29.700 -0.065 0.000 1.172 2 E HN 0.902 nan 8.360 nan 0.000 0.369 3 G N 1.381 110.219 108.800 0.064 0.000 2.781 3 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.468 3 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.468 3 G C -1.164 173.803 174.900 0.112 0.000 1.186 3 G CA -0.466 44.721 45.100 0.145 0.000 1.220 3 G HN 0.148 nan 8.290 nan 0.000 0.564 4 D N 4.275 124.738 120.400 0.105 0.000 2.347 4 D HA 0.346 4.986 4.640 -0.000 0.000 0.235 4 D C -0.461 175.891 176.300 0.087 0.000 1.149 4 D CA -1.789 52.258 54.000 0.077 0.000 0.850 4 D CB 2.128 42.963 40.800 0.059 0.000 1.061 4 D HN 0.170 nan 8.370 nan 0.000 0.487 5 P HA -0.182 nan 4.420 nan 0.000 0.213 5 P C 0.975 178.320 177.300 0.075 0.000 1.170 5 P CA 1.095 64.262 63.100 0.112 0.000 0.898 5 P CB 0.576 32.332 31.700 0.094 0.000 0.787 6 E N -0.150 120.076 120.200 0.043 0.000 2.219 6 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 6 E C 2.174 178.756 176.600 -0.030 0.000 0.998 6 E CA 1.631 58.032 56.400 0.002 0.000 0.818 6 E CB -0.951 28.755 29.700 0.010 0.000 0.741 6 E HN 0.288 nan 8.360 nan 0.000 0.477 7 A N -0.271 122.549 122.820 0.000 0.000 1.975 7 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 7 A C 2.347 179.926 177.584 -0.009 0.000 1.170 7 A CA 1.191 53.230 52.037 0.004 0.000 0.656 7 A CB -0.702 18.320 19.000 0.038 0.000 0.821 7 A HN 0.347 nan 8.150 nan 0.000 0.449 8 G N -0.128 108.673 108.800 0.001 0.000 2.404 8 G HA2 0.024 3.984 3.960 -0.000 0.000 0.215 8 G HA3 0.024 3.984 3.960 -0.000 0.000 0.215 8 G C 1.734 176.486 174.900 -0.247 0.000 1.174 8 G CA 1.275 46.383 45.100 0.013 0.000 0.780 8 G HN 0.750 nan 8.290 nan 0.000 0.537 9 A N 0.535 122.944 122.820 -0.684 0.000 1.986 9 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 9 A C 2.186 179.548 177.584 -0.369 0.000 1.171 9 A CA 2.253 53.613 52.037 -1.128 0.000 0.640 9 A CB -0.357 18.110 19.000 -0.887 0.000 0.811 9 A HN 0.448 nan 8.150 nan 0.000 0.451 10 K N -0.649 119.640 120.400 -0.184 0.000 2.021 10 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 10 K C 2.218 178.806 176.600 -0.020 0.000 1.047 10 K CA 0.965 57.209 56.287 -0.071 0.000 0.943 10 K CB -0.336 32.138 32.500 -0.043 0.000 0.725 10 K HN 0.303 nan 8.250 nan 0.000 0.439 11 A N 0.803 123.627 122.820 0.007 0.000 1.978 11 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 11 A C 1.925 179.555 177.584 0.078 0.000 1.170 11 A CA 1.257 53.325 52.037 0.052 0.000 0.636 11 A CB -0.873 18.180 19.000 0.088 0.000 0.810 11 A HN 0.542 nan 8.150 nan 0.000 0.448 12 F N 1.446 121.367 119.950 -0.049 0.000 2.373 12 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 12 F C 1.672 177.467 175.800 -0.007 0.000 1.080 12 F CA 1.347 59.350 58.000 0.005 0.000 1.417 12 F CB -0.507 38.491 39.000 -0.003 0.000 1.070 12 F HN 0.289 nan 8.300 nan 0.000 0.546 13 N N 0.664 119.327 118.700 -0.062 0.000 2.043 13 N HA -0.277 4.463 4.740 -0.000 0.000 0.193 13 N C 1.842 177.215 175.510 -0.229 0.000 1.037 13 N CA 1.930 54.907 53.050 -0.120 0.000 0.851 13 N CB -0.546 37.908 38.487 -0.055 0.000 1.027 13 N HN 0.558 nan 8.380 nan 0.000 0.422 14 Q N -0.392 119.287 119.800 -0.201 0.000 2.443 14 Q HA -0.102 4.238 4.340 -0.000 0.000 0.213 14 Q C 1.200 176.937 176.000 -0.439 0.000 0.982 14 Q CA 1.116 56.759 55.803 -0.267 0.000 0.894 14 Q CB -0.445 28.187 28.738 -0.177 0.000 0.947 14 Q HN 0.451 nan 8.270 nan 0.000 0.480 15 C N 0.739 119.743 119.300 -0.494 0.000 2.504 15 C HA 0.050 4.510 4.460 -0.000 0.000 0.279 15 C C 2.182 176.886 174.990 -0.477 0.000 1.358 15 C CA 0.098 58.788 59.018 -0.547 0.000 1.747 15 C CB -0.423 26.854 27.740 -0.771 0.000 2.037 15 C HN 0.557 nan 8.230 nan 0.000 0.503 16 Q N 0.854 120.376 119.800 -0.463 0.000 2.515 16 Q HA -0.152 4.188 4.340 -0.000 0.000 0.215 16 Q C 1.755 177.641 176.000 -0.190 0.000 0.983 16 Q CA 1.301 56.955 55.803 -0.250 0.000 0.905 16 Q CB -0.380 28.272 28.738 -0.143 0.000 0.961 16 Q HN 0.674 nan 8.270 nan 0.000 0.503 17 T N -0.995 113.412 114.554 -0.245 0.000 2.995 17 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 17 T C 1.595 176.172 174.700 -0.204 0.000 1.091 17 T CA 0.769 62.746 62.100 -0.206 0.000 1.128 17 T CB 0.113 68.840 68.868 -0.235 0.000 0.891 17 T HN 0.401 nan 8.240 nan 0.000 0.492 18 C N -1.102 118.032 119.300 -0.276 0.000 2.709 18 C HA 0.311 4.771 4.460 -0.000 0.000 0.504 18 C C 0.957 175.752 174.990 -0.326 0.000 1.338 18 C CA -0.584 58.241 59.018 -0.322 0.000 2.606 18 C CB -0.187 27.272 27.740 -0.470 0.000 3.196 18 C HN 0.460 nan 8.230 nan 0.000 0.538 19 H N -0.025 118.962 119.070 -0.139 0.000 2.499 19 H HA 0.683 5.239 4.556 -0.000 0.000 0.352 19 H C -0.425 174.899 175.328 -0.007 0.000 1.237 19 H CA 0.339 56.340 56.048 -0.079 0.000 1.343 19 H CB 1.279 31.016 29.762 -0.042 0.000 1.578 19 H HN 0.151 nan 8.280 nan 0.000 0.577 20 V N 1.364 121.424 119.914 0.243 0.000 3.178 20 V HA 0.372 4.492 4.120 -0.000 0.000 0.302 20 V C -1.269 174.957 176.094 0.219 0.000 1.262 20 V CA -0.684 61.740 62.300 0.206 0.000 1.030 20 V CB 2.537 34.428 31.823 0.114 0.000 1.074 20 V HN 0.584 nan 8.190 nan 0.000 0.438 21 I N 4.818 125.501 120.570 0.188 0.000 2.420 21 I HA 0.550 4.720 4.170 -0.000 0.000 0.282 21 I C -1.123 175.024 176.117 0.050 0.000 1.019 21 I CA -0.689 60.685 61.300 0.124 0.000 1.130 21 I CB 1.747 39.780 38.000 0.056 0.000 1.262 21 I HN 0.295 nan 8.210 nan 0.000 0.454 22 V N 5.082 125.007 119.914 0.019 0.000 2.482 22 V HA 0.208 4.328 4.120 -0.000 0.000 0.295 22 V C -0.309 175.556 176.094 -0.381 0.000 1.026 22 V CA -0.877 61.352 62.300 -0.119 0.000 0.856 22 V CB 1.722 33.517 31.823 -0.046 0.000 1.001 22 V HN 0.763 nan 8.190 nan 0.000 0.424 23 D N 2.653 122.598 120.400 -0.758 0.000 2.314 23 D HA 0.018 4.658 4.640 -0.000 0.000 0.252 23 D C 0.625 176.583 176.300 -0.569 0.000 1.295 23 D CA -0.277 52.873 54.000 -1.417 0.000 0.995 23 D CB 0.612 40.800 40.800 -1.021 0.000 1.125 23 D HN 0.415 nan 8.370 nan 0.000 0.537 24 D N -1.569 118.615 120.400 -0.360 0.000 2.347 24 D HA -0.080 4.560 4.640 -0.000 0.000 0.215 24 D C 1.528 177.769 176.300 -0.098 0.000 0.976 24 D CA 0.932 54.867 54.000 -0.109 0.000 0.884 24 D CB -0.281 40.519 40.800 0.000 0.000 0.915 24 D HN 0.443 nan 8.370 nan 0.000 0.526 25 S N -0.801 114.815 115.700 -0.139 0.000 2.593 25 S HA 0.266 4.736 4.470 -0.000 0.000 0.217 25 S C 1.792 176.340 174.600 -0.087 0.000 0.966 25 S CA 0.569 58.713 58.200 -0.093 0.000 0.914 25 S CB 0.325 63.470 63.200 -0.091 0.000 0.776 25 S HN 0.278 nan 8.310 nan 0.000 0.523 26 G N 0.598 109.331 108.800 -0.111 0.000 2.225 26 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 26 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 26 G C 0.217 175.066 174.900 -0.086 0.000 0.988 26 G CA 0.203 45.255 45.100 -0.081 0.000 0.625 26 G HN 0.620 nan 8.290 nan 0.000 0.527 27 T N 2.622 117.110 114.554 -0.110 0.000 2.888 27 T HA 0.459 4.809 4.350 -0.000 0.000 0.301 27 T C 0.603 175.242 174.700 -0.103 0.000 1.001 27 T CA 0.901 62.945 62.100 -0.093 0.000 1.147 27 T CB 1.078 69.890 68.868 -0.095 0.000 0.931 27 T HN 0.269 nan 8.240 nan 0.000 0.541 28 T N 4.421 118.942 114.554 -0.056 0.000 2.794 28 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 28 T C 1.120 175.809 174.700 -0.018 0.000 0.949 28 T CA -0.527 61.555 62.100 -0.030 0.000 1.101 28 T CB 0.559 69.428 68.868 0.002 0.000 0.905 28 T HN 0.324 nan 8.240 nan 0.000 0.516 29 I N 2.178 122.740 120.570 -0.013 0.000 3.265 29 I HA 0.373 4.543 4.170 -0.000 0.000 0.282 29 I C 1.164 177.324 176.117 0.072 0.000 1.207 29 I CA 0.366 61.669 61.300 0.005 0.000 1.449 29 I CB 0.025 38.005 38.000 -0.033 0.000 1.121 29 I HN 0.734 nan 8.210 nan 0.000 0.442 30 A N -0.462 122.423 122.820 0.110 0.000 2.532 30 A HA 0.762 5.082 4.320 -0.000 0.000 0.296 30 A C -0.278 177.442 177.584 0.227 0.000 1.058 30 A CA 0.092 52.257 52.037 0.212 0.000 0.729 30 A CB 0.541 19.743 19.000 0.336 0.000 1.285 30 A HN 0.402 nan 8.150 nan 0.000 0.396 31 G N 0.535 109.440 108.800 0.174 0.000 2.361 31 G HA2 0.433 4.393 3.960 -0.000 0.000 0.305 31 G HA3 0.433 4.393 3.960 -0.000 0.000 0.305 31 G C -0.829 174.106 174.900 0.058 0.000 1.367 31 G CA -0.481 44.690 45.100 0.119 0.000 0.951 31 G HN 1.015 nan 8.290 nan 0.000 0.615 32 R N 0.202 120.720 120.500 0.030 0.000 2.615 32 R HA 0.390 4.730 4.340 -0.000 0.000 0.448 32 R C 0.631 176.935 176.300 0.006 0.000 1.009 32 R CA 0.098 56.205 56.100 0.010 0.000 1.111 32 R CB 0.262 30.556 30.300 -0.009 0.000 1.461 32 R HN 0.793 nan 8.270 nan 0.000 0.587 33 N N 0.922 119.632 118.700 0.017 0.000 2.816 33 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 33 N C -1.082 174.434 175.510 0.008 0.000 1.100 33 N CA 0.262 53.322 53.050 0.015 0.000 0.687 33 N CB -0.298 38.195 38.487 0.009 0.000 1.003 33 N HN 0.408 nan 8.380 nan 0.000 0.554 34 A N 0.915 123.738 122.820 0.005 0.000 2.289 34 A HA 0.347 4.667 4.320 -0.000 0.000 0.298 34 A C 0.895 178.479 177.584 0.001 0.000 1.208 34 A CA -0.289 51.738 52.037 -0.017 0.000 0.845 34 A CB 0.778 19.745 19.000 -0.054 0.000 1.125 34 A HN 0.429 nan 8.150 nan 0.000 0.517 35 K N 1.398 121.805 120.400 0.012 0.000 2.355 35 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 35 K C 1.283 177.937 176.600 0.092 0.000 1.039 35 K CA 0.501 56.823 56.287 0.059 0.000 1.075 35 K CB 0.396 32.940 32.500 0.073 0.000 0.870 35 K HN 0.730 nan 8.250 nan 0.000 0.540 36 T N 1.035 115.599 114.554 0.018 0.000 2.653 36 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 36 T C 1.077 175.804 174.700 0.045 0.000 1.035 36 T CA 1.606 63.722 62.100 0.026 0.000 1.154 36 T CB -0.123 68.701 68.868 -0.072 0.000 0.862 36 T HN 0.392 nan 8.240 nan 0.000 0.441 37 G N 1.696 110.359 108.800 -0.229 0.000 2.454 37 G HA2 0.576 4.536 3.960 -0.000 0.000 0.329 37 G HA3 0.576 4.536 3.960 -0.000 0.000 0.329 37 G C -2.947 171.621 174.900 -0.554 0.000 1.177 37 G CA -1.625 43.167 45.100 -0.513 0.000 0.951 37 G HN 0.009 nan 8.290 nan 0.000 0.485 38 P HA 0.011 nan 4.420 nan 0.000 0.271 38 P C -0.255 176.954 177.300 -0.152 0.000 1.218 38 P CA -0.579 62.019 63.100 -0.836 0.000 0.780 38 P CB 0.924 32.003 31.700 -1.036 0.000 0.901 39 N N 2.491 121.176 118.700 -0.025 0.000 2.359 39 N HA -0.058 4.682 4.740 -0.000 0.000 0.261 39 N C 0.918 176.441 175.510 0.021 0.000 1.267 39 N CA 0.384 53.468 53.050 0.058 0.000 0.864 39 N CB -0.030 38.519 38.487 0.102 0.000 1.063 39 N HN 0.365 nan 8.380 nan 0.000 0.474 40 L N 3.368 124.595 121.223 0.007 0.000 2.599 40 L HA 0.032 4.372 4.340 -0.000 0.000 0.230 40 L C 0.497 177.323 176.870 -0.074 0.000 1.141 40 L CA -0.180 54.614 54.840 -0.076 0.000 0.877 40 L CB -0.462 41.547 42.059 -0.084 0.000 1.009 40 L HN 0.547 nan 8.230 nan 0.000 0.447 41 Y N 1.377 121.622 120.300 -0.090 0.000 2.632 41 Y HA 0.276 4.826 4.550 0.000 0.000 0.329 41 Y C 1.311 177.158 175.900 -0.089 0.000 1.174 41 Y CA 0.509 58.541 58.100 -0.112 0.000 1.469 41 Y CB 0.468 38.882 38.460 -0.076 0.000 1.242 41 Y HN 0.218 nan 8.280 nan 0.000 0.540 42 G N 3.646 111.929 108.800 -0.862 0.000 2.159 42 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.256 42 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.256 42 G C 0.906 175.644 174.900 -0.270 0.000 0.977 42 G CA 0.484 45.226 45.100 -0.596 0.000 0.652 42 G HN 0.999 nan 8.290 nan 0.000 0.531 43 V N 0.457 120.233 119.914 -0.230 0.000 2.392 43 V HA -0.059 4.061 4.120 -0.000 0.000 0.249 43 V C 1.933 178.016 176.094 -0.019 0.000 1.059 43 V CA 2.063 64.308 62.300 -0.092 0.000 1.051 43 V CB -0.186 31.534 31.823 -0.173 0.000 0.658 43 V HN 0.601 nan 8.190 nan 0.000 0.455 44 V N 2.167 121.969 119.914 -0.187 0.000 2.452 44 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 44 V C 1.536 177.635 176.094 0.009 0.000 0.995 44 V CA 1.112 63.340 62.300 -0.122 0.000 1.116 44 V CB -0.643 30.924 31.823 -0.426 0.000 0.954 44 V HN 0.840 nan 8.190 nan 0.000 0.473 45 G N 3.927 112.826 108.800 0.164 0.000 2.175 45 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 45 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 45 G C 0.516 175.452 174.900 0.060 0.000 0.982 45 G CA 0.319 45.475 45.100 0.094 0.000 0.641 45 G HN 0.724 nan 8.290 nan 0.000 0.527 46 R N 0.758 121.321 120.500 0.105 0.000 2.615 46 R HA 0.493 4.833 4.340 -0.000 0.000 0.270 46 R C -0.259 176.053 176.300 0.019 0.000 1.081 46 R CA 0.239 56.387 56.100 0.080 0.000 1.154 46 R CB 0.257 30.635 30.300 0.130 0.000 1.063 46 R HN 0.099 nan 8.270 nan 0.000 0.519 47 T N 2.383 116.914 114.554 -0.039 0.000 2.794 47 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 47 T C -0.163 174.435 174.700 -0.169 0.000 0.949 47 T CA -0.198 61.816 62.100 -0.144 0.000 1.101 47 T CB 1.161 69.966 68.868 -0.105 0.000 0.905 47 T HN 0.685 nan 8.240 nan 0.000 0.516 48 A N 2.832 125.426 122.820 -0.377 0.000 2.591 48 A HA 0.430 4.750 4.320 -0.000 0.000 0.244 48 A C 1.489 178.942 177.584 -0.217 0.000 1.031 48 A CA 0.347 52.222 52.037 -0.269 0.000 0.767 48 A CB -0.900 17.802 19.000 -0.496 0.000 0.942 48 A HN 1.739 nan 8.150 nan 0.000 0.514 49 G N 2.257 110.857 108.800 -0.335 0.000 2.314 49 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.292 49 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.292 49 G C 0.503 174.902 174.900 -0.835 0.000 1.059 49 G CA 1.119 45.469 45.100 -1.250 0.000 0.982 49 G HN 2.371 nan 8.290 nan 0.000 0.505 50 T N -3.863 110.460 114.554 -0.385 0.000 3.192 50 T HA 0.351 4.701 4.350 -0.000 0.000 0.295 50 T C 0.534 175.307 174.700 0.121 0.000 0.947 50 T CA 0.275 62.324 62.100 -0.085 0.000 0.916 50 T CB 0.565 69.402 68.868 -0.051 0.000 1.169 50 T HN 0.371 nan 8.240 nan 0.000 0.540 51 Q N 1.697 121.684 119.800 0.313 0.000 2.271 51 Q HA 0.456 4.796 4.340 -0.000 0.000 0.273 51 Q C 1.454 177.665 176.000 0.351 0.000 1.051 51 Q CA 0.524 56.535 55.803 0.346 0.000 0.901 51 Q CB 1.295 30.275 28.738 0.405 0.000 1.174 51 Q HN 0.461 nan 8.270 nan 0.000 0.385 52 A N 5.546 128.499 122.820 0.221 0.000 1.859 52 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 52 A C 1.321 179.021 177.584 0.194 0.000 1.242 52 A CA 2.163 54.306 52.037 0.178 0.000 0.661 52 A CB -0.573 18.501 19.000 0.124 0.000 0.842 52 A HN 0.895 nan 8.150 nan 0.000 0.455 53 D N -1.466 119.043 120.400 0.181 0.000 2.271 53 D HA -0.107 4.533 4.640 -0.000 0.000 0.207 53 D C 0.350 176.777 176.300 0.213 0.000 0.983 53 D CA 0.651 54.750 54.000 0.166 0.000 0.878 53 D CB -0.292 40.594 40.800 0.144 0.000 0.920 53 D HN 0.342 nan 8.370 nan 0.000 0.479 54 F N 1.924 121.922 119.950 0.080 0.000 2.445 54 F HA 0.111 4.638 4.527 -0.000 0.000 0.359 54 F C 1.090 176.907 175.800 0.029 0.000 1.101 54 F CA -0.523 57.474 58.000 -0.006 0.000 1.177 54 F CB 0.833 39.735 39.000 -0.163 0.000 1.110 54 F HN -0.390 nan 8.300 nan 0.000 0.522 55 K N 4.292 124.386 120.400 -0.511 0.000 2.373 55 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 55 K C 1.215 177.451 176.600 -0.607 0.000 1.025 55 K CA 0.432 56.488 56.287 -0.386 0.000 1.115 55 K CB 0.702 33.088 32.500 -0.190 0.000 0.858 55 K HN 0.748 nan 8.250 nan 0.000 0.525 56 G N 0.402 108.340 108.800 -1.438 0.000 3.605 56 G HA2 0.031 3.991 3.960 -0.000 0.000 0.277 56 G HA3 0.031 3.991 3.960 -0.000 0.000 0.277 56 G C -0.460 174.165 174.900 -0.459 0.000 1.093 56 G CA -0.260 44.276 45.100 -0.941 0.000 0.821 56 G HN 0.031 nan 8.290 nan 0.000 0.532 57 Y N 1.447 121.625 120.300 -0.203 0.000 2.569 57 Y HA 0.363 4.913 4.550 -0.000 0.000 0.332 57 Y C 1.401 177.372 175.900 0.118 0.000 1.120 57 Y CA -0.184 58.021 58.100 0.175 0.000 1.416 57 Y CB 0.888 39.476 38.460 0.213 0.000 1.210 57 Y HN 0.128 nan 8.280 nan 0.000 0.528 58 G N 3.015 112.026 108.800 0.352 0.000 2.569 58 G HA2 0.045 4.005 3.960 -0.000 0.000 0.249 58 G HA3 0.045 4.005 3.960 -0.000 0.000 0.249 58 G C 0.701 175.725 174.900 0.205 0.000 1.216 58 G CA -0.552 44.687 45.100 0.232 0.000 0.845 58 G HN 0.659 nan 8.290 nan 0.000 0.568 59 E N 1.461 121.747 120.200 0.144 0.000 2.065 59 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 59 E C 2.638 179.312 176.600 0.123 0.000 1.016 59 E CA 1.595 58.063 56.400 0.113 0.000 0.818 59 E CB -0.867 28.884 29.700 0.085 0.000 0.749 59 E HN 0.577 nan 8.360 nan 0.000 0.453 60 G N 1.349 110.237 108.800 0.146 0.000 2.586 60 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 60 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 60 G C 1.641 176.650 174.900 0.182 0.000 1.216 60 G CA 1.706 46.904 45.100 0.162 0.000 0.786 60 G HN 0.224 nan 8.290 nan 0.000 0.583 61 M N 0.934 120.675 119.600 0.235 0.000 2.089 61 M HA -0.088 4.391 4.480 -0.000 0.000 0.257 61 M C 2.460 178.817 176.300 0.095 0.000 1.071 61 M CA 1.938 57.374 55.300 0.227 0.000 1.096 61 M CB -0.366 32.448 32.600 0.357 0.000 1.330 61 M HN 0.263 nan 8.290 nan 0.000 0.403 62 K N -0.497 119.950 120.400 0.079 0.000 2.032 62 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 62 K C 1.971 178.575 176.600 0.007 0.000 1.048 62 K CA 1.981 58.267 56.287 -0.003 0.000 0.927 62 K CB -0.415 32.105 32.500 0.034 0.000 0.712 62 K HN 0.528 nan 8.250 nan 0.000 0.441 63 E N 0.746 120.972 120.200 0.044 0.000 2.038 63 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 63 E C 2.177 178.804 176.600 0.045 0.000 1.000 63 E CA 1.214 57.636 56.400 0.036 0.000 0.803 63 E CB -0.232 29.495 29.700 0.044 0.000 0.750 63 E HN 0.354 nan 8.360 nan 0.000 0.448 64 A N 1.213 124.093 122.820 0.099 0.000 1.948 64 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 64 A C 2.427 180.095 177.584 0.141 0.000 1.177 64 A CA 1.859 54.022 52.037 0.209 0.000 0.636 64 A CB -1.155 18.032 19.000 0.312 0.000 0.815 64 A HN 0.379 nan 8.150 nan 0.000 0.449 65 G N -0.916 107.878 108.800 -0.010 0.000 2.443 65 G HA2 0.084 4.044 3.960 -0.000 0.000 0.219 65 G HA3 0.084 4.044 3.960 -0.000 0.000 0.219 65 G C 1.654 176.518 174.900 -0.060 0.000 1.131 65 G CA 1.233 46.270 45.100 -0.105 0.000 0.775 65 G HN 0.772 nan 8.290 nan 0.000 0.547 66 A N 0.954 123.757 122.820 -0.028 0.000 1.898 66 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 66 A C 2.050 179.620 177.584 -0.023 0.000 1.181 66 A CA 1.343 53.364 52.037 -0.027 0.000 0.620 66 A CB -0.254 18.735 19.000 -0.019 0.000 0.819 66 A HN 0.310 nan 8.150 nan 0.000 0.442 67 K N -0.250 120.144 120.400 -0.010 0.000 2.668 67 K HA 0.171 4.491 4.320 -0.000 0.000 0.204 67 K C 0.494 177.096 176.600 0.004 0.000 1.016 67 K CA 0.396 56.664 56.287 -0.033 0.000 1.131 67 K CB -0.778 31.655 32.500 -0.112 0.000 0.891 67 K HN 0.685 nan 8.250 nan 0.000 0.499 68 G N 2.020 110.817 108.800 -0.005 0.000 2.473 68 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.289 68 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.289 68 G C -0.733 174.145 174.900 -0.035 0.000 1.084 68 G CA -0.422 44.663 45.100 -0.025 0.000 1.215 68 G HN 0.228 nan 8.290 nan 0.000 0.527 69 L N 1.483 122.619 121.223 -0.145 0.000 2.294 69 L HA 0.851 5.191 4.340 -0.000 0.000 0.283 69 L C 0.346 176.909 176.870 -0.511 0.000 1.015 69 L CA -0.474 54.120 54.840 -0.410 0.000 0.831 69 L CB 1.303 42.964 42.059 -0.664 0.000 1.217 69 L HN 0.990 nan 8.230 nan 0.000 0.420 70 A N 4.995 127.556 122.820 -0.432 0.000 2.271 70 A HA 0.439 4.759 4.320 -0.000 0.000 0.317 70 A C -1.091 176.335 177.584 -0.263 0.000 1.245 70 A CA -0.506 51.355 52.037 -0.292 0.000 0.857 70 A CB 0.056 18.980 19.000 -0.126 0.000 1.175 70 A HN 0.805 nan 8.150 nan 0.000 0.512 71 W N 2.958 124.237 121.300 -0.035 0.000 2.812 71 W HA 0.275 4.935 4.660 -0.000 0.000 0.376 71 W C -0.190 176.380 176.519 0.085 0.000 1.309 71 W CA 0.015 57.373 57.345 0.021 0.000 1.479 71 W CB 0.303 29.826 29.460 0.105 0.000 1.595 71 W HN 0.781 nan 8.180 nan 0.000 0.508 72 D N -0.025 120.475 120.400 0.166 0.000 2.269 72 D HA 0.128 4.768 4.640 -0.000 0.000 0.244 72 D C 0.967 176.913 176.300 -0.590 0.000 0.992 72 D CA -0.808 53.171 54.000 -0.035 0.000 0.894 72 D CB 1.079 41.925 40.800 0.077 0.000 1.248 72 D HN 0.424 nan 8.370 nan 0.000 0.468 73 E N 0.567 120.053 120.200 -1.190 0.000 2.068 73 E HA -0.437 3.913 4.350 -0.000 0.000 0.207 73 E C 1.481 177.793 176.600 -0.479 0.000 1.032 73 E CA 1.998 57.515 56.400 -1.471 0.000 0.839 73 E CB 0.031 29.162 29.700 -0.948 0.000 0.758 73 E HN 0.704 nan 8.360 nan 0.000 0.457 74 E N -0.878 119.205 120.200 -0.194 0.000 2.086 74 E HA -0.310 4.040 4.350 -0.000 0.000 0.205 74 E C 1.952 178.499 176.600 -0.088 0.000 1.027 74 E CA 2.183 58.527 56.400 -0.093 0.000 0.830 74 E CB -0.163 29.494 29.700 -0.071 0.000 0.751 74 E HN 0.504 nan 8.360 nan 0.000 0.456 75 H N -1.510 117.591 119.070 0.050 0.000 2.436 75 H HA 0.012 4.568 4.556 0.000 0.000 0.294 75 H C 1.499 176.920 175.328 0.156 0.000 1.048 75 H CA 1.091 57.279 56.048 0.233 0.000 1.353 75 H CB -0.278 29.667 29.762 0.305 0.000 1.414 75 H HN 0.231 nan 8.280 nan 0.000 0.536 76 F N 1.172 121.134 119.950 0.020 0.000 2.091 76 F HA -0.233 4.294 4.527 0.000 0.000 0.299 76 F C 1.933 177.635 175.800 -0.162 0.000 1.103 76 F CA 1.154 59.066 58.000 -0.146 0.000 1.228 76 F CB -0.563 38.233 39.000 -0.340 0.000 0.984 76 F HN -0.058 nan 8.300 nan 0.000 0.477 77 V N 0.323 120.126 119.914 -0.186 0.000 2.759 77 V HA -0.226 3.894 4.120 -0.000 0.000 0.256 77 V C 2.287 178.249 176.094 -0.220 0.000 1.080 77 V CA 1.593 63.710 62.300 -0.305 0.000 1.101 77 V CB -0.638 30.972 31.823 -0.354 0.000 0.698 77 V HN 0.383 nan 8.190 nan 0.000 0.477 78 Q N -1.133 118.614 119.800 -0.087 0.000 2.163 78 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 78 Q C 2.111 178.104 176.000 -0.011 0.000 0.954 78 Q CA 1.430 57.281 55.803 0.081 0.000 0.851 78 Q CB -0.264 28.719 28.738 0.408 0.000 0.928 78 Q HN 0.759 nan 8.270 nan 0.000 0.459 79 Y N 1.707 121.627 120.300 -0.633 0.000 2.163 79 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 79 Y C 2.165 177.809 175.900 -0.426 0.000 1.136 79 Y CA 1.634 59.234 58.100 -0.834 0.000 1.147 79 Y CB -0.257 37.561 38.460 -1.070 0.000 0.987 79 Y HN -0.038 nan 8.280 nan 0.000 0.509 80 V N -1.030 118.568 119.914 -0.528 0.000 2.490 80 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 80 V C 1.894 177.730 176.094 -0.431 0.000 1.061 80 V CA 2.156 64.138 62.300 -0.531 0.000 1.064 80 V CB -0.995 30.481 31.823 -0.578 0.000 0.670 80 V HN 0.505 nan 8.190 nan 0.000 0.461 81 Q N 0.086 119.687 119.800 -0.331 0.000 2.123 81 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 81 Q C 0.707 176.563 176.000 -0.239 0.000 0.966 81 Q CA 1.471 57.123 55.803 -0.252 0.000 0.845 81 Q CB 0.168 28.811 28.738 -0.159 0.000 0.907 81 Q HN 0.740 nan 8.270 nan 0.000 0.439 82 D N -1.710 118.563 120.400 -0.212 0.000 2.752 82 D HA 0.132 4.772 4.640 -0.000 0.000 0.242 82 D C -2.359 173.864 176.300 -0.128 0.000 1.295 82 D CA -1.544 52.364 54.000 -0.154 0.000 0.846 82 D CB 1.089 41.855 40.800 -0.056 0.000 1.454 82 D HN -0.215 nan 8.370 nan 0.000 0.535 83 P HA -0.207 nan 4.420 nan 0.000 0.216 83 P C 1.454 178.825 177.300 0.118 0.000 1.167 83 P CA 2.004 64.842 63.100 -0.437 0.000 0.933 83 P CB 0.278 31.647 31.700 -0.552 0.000 0.793 84 T N -0.476 114.128 114.554 0.082 0.000 2.607 84 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 84 T C 1.770 176.567 174.700 0.162 0.000 1.049 84 T CA 1.910 64.096 62.100 0.144 0.000 1.162 84 T CB -0.749 68.170 68.868 0.084 0.000 0.863 84 T HN 0.233 nan 8.240 nan 0.000 0.424 85 K N -0.036 120.434 120.400 0.117 0.000 2.074 85 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 85 K C 2.081 178.783 176.600 0.169 0.000 1.048 85 K CA 1.494 57.847 56.287 0.110 0.000 0.926 85 K CB -0.391 32.153 32.500 0.072 0.000 0.713 85 K HN 0.311 nan 8.250 nan 0.000 0.444 86 F N 1.723 121.735 119.950 0.103 0.000 2.043 86 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 86 F C 1.773 177.720 175.800 0.245 0.000 1.121 86 F CA 1.766 59.878 58.000 0.187 0.000 1.199 86 F CB -0.424 38.741 39.000 0.275 0.000 0.968 86 F HN -0.017 nan 8.300 nan 0.000 0.478 87 L N 0.096 121.584 121.223 0.442 0.000 2.013 87 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 87 L C 2.507 179.459 176.870 0.136 0.000 1.073 87 L CA 2.024 57.053 54.840 0.315 0.000 0.753 87 L CB -0.885 41.402 42.059 0.381 0.000 0.890 87 L HN 0.159 nan 8.230 nan 0.000 0.432 88 K N -0.011 120.458 120.400 0.115 0.000 2.020 88 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 88 K C 2.031 178.635 176.600 0.006 0.000 1.050 88 K CA 1.790 58.111 56.287 0.057 0.000 0.929 88 K CB -0.186 32.347 32.500 0.055 0.000 0.714 88 K HN 0.366 nan 8.250 nan 0.000 0.443 89 E N -0.237 119.956 120.200 -0.012 0.000 2.031 89 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 89 E C 2.025 178.576 176.600 -0.082 0.000 0.994 89 E CA 1.460 57.831 56.400 -0.047 0.000 0.800 89 E CB -0.245 29.426 29.700 -0.048 0.000 0.752 89 E HN 0.298 nan 8.360 nan 0.000 0.447 90 Y N 1.433 121.564 120.300 -0.281 0.000 2.089 90 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 90 Y C 2.757 178.562 175.900 -0.157 0.000 1.139 90 Y CA 2.088 60.017 58.100 -0.284 0.000 1.123 90 Y CB -0.776 37.376 38.460 -0.513 0.000 0.980 90 Y HN -0.065 nan 8.280 nan 0.000 0.493 91 T N -0.793 113.703 114.554 -0.097 0.000 2.897 91 T HA -0.025 4.325 4.350 -0.000 0.000 0.271 91 T C 1.658 176.267 174.700 -0.152 0.000 1.084 91 T CA 2.132 64.156 62.100 -0.126 0.000 1.123 91 T CB -1.110 67.773 68.868 0.025 0.000 0.865 91 T HN 0.867 nan 8.240 nan 0.000 0.496 92 G N 0.860 109.588 108.800 -0.121 0.000 2.579 92 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.222 92 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.222 92 G C 0.073 174.944 174.900 -0.048 0.000 1.201 92 G CA 0.336 45.379 45.100 -0.095 0.000 0.710 92 G HN 0.678 nan 8.290 nan 0.000 0.516 93 D N 1.926 122.306 120.400 -0.034 0.000 2.533 93 D HA 0.397 5.037 4.640 -0.000 0.000 0.236 93 D C 1.525 177.828 176.300 0.005 0.000 1.137 93 D CA 0.885 54.880 54.000 -0.010 0.000 0.867 93 D CB 0.990 41.793 40.800 0.004 0.000 1.170 93 D HN 0.692 nan 8.370 nan 0.000 0.474 94 A N 4.437 127.260 122.820 0.005 0.000 2.030 94 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 94 A C 1.610 179.207 177.584 0.022 0.000 1.164 94 A CA 0.693 52.737 52.037 0.012 0.000 0.697 94 A CB -0.048 18.955 19.000 0.006 0.000 0.827 94 A HN 0.679 nan 8.150 nan 0.000 0.457 95 K N 0.023 120.437 120.400 0.023 0.000 2.469 95 K HA 0.575 4.895 4.320 -0.000 0.000 0.201 95 K C 0.424 177.049 176.600 0.042 0.000 1.028 95 K CA 0.285 56.590 56.287 0.029 0.000 1.170 95 K CB -0.085 32.429 32.500 0.023 0.000 0.874 95 K HN 0.218 nan 8.250 nan 0.000 0.507 96 A N 1.704 124.554 122.820 0.051 0.000 2.445 96 A HA 0.298 4.618 4.320 -0.000 0.000 0.242 96 A C -0.395 177.243 177.584 0.089 0.000 1.075 96 A CA -0.149 51.932 52.037 0.074 0.000 0.777 96 A CB 0.454 19.505 19.000 0.086 0.000 1.013 96 A HN 0.307 nan 8.150 nan 0.000 0.493 97 K N 0.483 120.948 120.400 0.108 0.000 2.427 97 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 97 K C -0.137 176.558 176.600 0.158 0.000 0.931 97 K CA 0.278 56.634 56.287 0.115 0.000 0.793 97 K CB 1.828 34.383 32.500 0.092 0.000 1.211 97 K HN 0.934 nan 8.250 nan 0.000 0.426 98 G N 2.052 110.953 108.800 0.167 0.000 2.441 98 G HA2 0.370 4.330 3.960 -0.000 0.000 0.334 98 G HA3 0.370 4.330 3.960 -0.000 0.000 0.334 98 G C -0.393 174.614 174.900 0.179 0.000 1.161 98 G CA -0.565 44.666 45.100 0.218 0.000 0.935 98 G HN 0.627 nan 8.290 nan 0.000 0.488 99 K N 0.223 120.752 120.400 0.214 0.000 2.360 99 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 99 K C 1.087 177.778 176.600 0.152 0.000 1.049 99 K CA -0.213 56.176 56.287 0.170 0.000 1.049 99 K CB 0.505 33.117 32.500 0.186 0.000 0.881 99 K HN 0.462 nan 8.250 nan 0.000 0.542 100 M N 3.330 123.039 119.600 0.180 0.000 3.070 100 M HA -0.004 4.476 4.480 -0.000 0.000 0.275 100 M C 0.177 176.530 176.300 0.088 0.000 1.510 100 M CA 0.432 55.815 55.300 0.139 0.000 1.608 100 M CB 0.029 32.736 32.600 0.179 0.000 1.266 100 M HN -0.031 nan 8.290 nan 0.000 0.514 101 T N 2.222 116.827 114.554 0.084 0.000 4.729 101 T HA 0.187 4.537 4.350 -0.000 0.000 0.219 101 T C -0.641 174.152 174.700 0.156 0.000 0.849 101 T CA -0.173 61.975 62.100 0.080 0.000 0.968 101 T CB -0.994 67.909 68.868 0.059 0.000 1.436 101 T HN 0.527 nan 8.240 nan 0.000 1.056 102 F N 0.312 120.215 119.950 -0.078 0.000 2.703 102 F HA 0.600 5.127 4.527 0.000 0.000 0.308 102 F C -1.822 173.901 175.800 -0.129 0.000 1.126 102 F CA -1.451 56.493 58.000 -0.094 0.000 0.959 102 F CB 1.766 40.708 39.000 -0.096 0.000 1.297 102 F HN 0.138 nan 8.300 nan 0.000 0.441 103 K N 4.609 124.290 120.400 -1.199 0.000 2.513 103 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 103 K C -2.028 173.888 176.600 -1.141 0.000 0.939 103 K CA -0.993 54.752 56.287 -0.903 0.000 0.793 103 K CB 2.682 34.895 32.500 -0.478 0.000 1.241 103 K HN 0.509 nan 8.250 nan 0.000 0.431 104 L N 4.343 125.139 121.223 -0.712 0.000 2.264 104 L HA 0.245 4.585 4.340 -0.000 0.000 0.287 104 L C 0.865 177.575 176.870 -0.268 0.000 1.039 104 L CA 0.036 54.624 54.840 -0.421 0.000 0.829 104 L CB 0.568 42.502 42.059 -0.208 0.000 1.211 104 L HN 0.496 nan 8.230 nan 0.000 0.427 105 K N 3.145 123.420 120.400 -0.207 0.000 1.965 105 K HA -0.038 4.282 4.320 -0.000 0.000 0.214 105 K C 0.102 176.650 176.600 -0.086 0.000 1.046 105 K CA 1.117 57.323 56.287 -0.135 0.000 0.944 105 K CB -0.205 32.234 32.500 -0.101 0.000 0.726 105 K HN 0.519 nan 8.250 nan 0.000 0.441 106 K N 2.531 122.899 120.400 -0.052 0.000 2.402 106 K HA -0.087 4.233 4.320 -0.000 0.000 0.279 106 K C 1.169 177.757 176.600 -0.019 0.000 1.082 106 K CA 0.153 56.428 56.287 -0.019 0.000 1.080 106 K CB 0.410 32.914 32.500 0.007 0.000 0.899 106 K HN 0.261 nan 8.250 nan 0.000 0.469 107 E N 3.617 123.811 120.200 -0.011 0.000 2.160 107 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 107 E C 1.700 178.333 176.600 0.056 0.000 0.991 107 E CA 1.291 57.681 56.400 -0.017 0.000 0.810 107 E CB 0.108 29.821 29.700 0.021 0.000 0.742 107 E HN 0.724 nan 8.360 nan 0.000 0.466 108 A N 1.678 124.566 122.820 0.113 0.000 1.883 108 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 108 A C 1.869 179.548 177.584 0.159 0.000 1.186 108 A CA 1.991 54.132 52.037 0.173 0.000 0.624 108 A CB -0.717 18.348 19.000 0.108 0.000 0.822 108 A HN 0.344 nan 8.150 nan 0.000 0.444 109 D N 0.110 120.567 120.400 0.096 0.000 2.137 109 D HA -0.196 4.444 4.640 -0.000 0.000 0.189 109 D C 2.310 178.692 176.300 0.136 0.000 0.998 109 D CA 1.812 55.874 54.000 0.103 0.000 0.839 109 D CB -0.804 40.037 40.800 0.068 0.000 0.962 109 D HN 0.425 nan 8.370 nan 0.000 0.446 110 A N 1.936 124.787 122.820 0.053 0.000 1.882 110 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 110 A C 2.032 179.745 177.584 0.215 0.000 1.253 110 A CA 2.358 54.411 52.037 0.027 0.000 0.664 110 A CB -1.327 17.550 19.000 -0.205 0.000 0.838 110 A HN 0.383 nan 8.150 nan 0.000 0.460 111 H N -0.303 118.901 119.070 0.224 0.000 2.289 111 H HA -0.155 4.401 4.556 -0.000 0.000 0.294 111 H C 2.150 177.657 175.328 0.299 0.000 1.095 111 H CA 2.062 58.267 56.048 0.263 0.000 1.256 111 H CB -0.614 29.244 29.762 0.160 0.000 1.359 111 H HN 0.575 nan 8.280 nan 0.000 0.487 112 N N 0.561 119.469 118.700 0.346 0.000 2.094 112 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 112 N C 2.167 177.845 175.510 0.279 0.000 1.023 112 N CA 0.909 54.112 53.050 0.255 0.000 0.857 112 N CB -0.431 38.162 38.487 0.177 0.000 1.013 112 N HN 0.346 nan 8.380 nan 0.000 0.426 113 I N -0.476 120.301 120.570 0.344 0.000 2.252 113 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 113 I C 2.257 178.599 176.117 0.375 0.000 1.102 113 I CA 0.774 62.320 61.300 0.410 0.000 1.385 113 I CB -0.196 38.116 38.000 0.519 0.000 1.064 113 I HN 0.389 nan 8.210 nan 0.000 0.414 114 W N 2.240 123.674 121.300 0.222 0.000 2.355 114 W HA -0.263 4.397 4.660 0.000 0.000 0.309 114 W C 2.519 178.994 176.519 -0.073 0.000 1.206 114 W CA 1.765 59.037 57.345 -0.122 0.000 1.284 114 W CB -0.099 29.354 29.460 -0.013 0.000 1.145 114 W HN 0.136 nan 8.180 nan 0.000 0.502 115 A N -0.125 122.763 122.820 0.112 0.000 1.978 115 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 115 A C 1.787 179.323 177.584 -0.080 0.000 1.170 115 A CA 1.823 53.856 52.037 -0.006 0.000 0.636 115 A CB -1.593 17.484 19.000 0.129 0.000 0.810 115 A HN 0.571 nan 8.150 nan 0.000 0.448 116 Y N 0.534 120.751 120.300 -0.137 0.000 2.242 116 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 116 Y C 1.845 177.558 175.900 -0.312 0.000 1.137 116 Y CA 1.474 59.468 58.100 -0.176 0.000 1.181 116 Y CB -0.350 38.036 38.460 -0.124 0.000 0.989 116 Y HN 0.216 nan 8.280 nan 0.000 0.527 117 L N -0.105 120.795 121.223 -0.539 0.000 2.131 117 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 117 L C 2.423 178.851 176.870 -0.738 0.000 1.092 117 L CA 1.535 55.918 54.840 -0.762 0.000 0.759 117 L CB -0.615 40.955 42.059 -0.815 0.000 0.903 117 L HN 0.284 nan 8.230 nan 0.000 0.435 118 Q N -0.461 118.915 119.800 -0.708 0.000 2.172 118 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 118 Q C 2.143 177.919 176.000 -0.373 0.000 0.964 118 Q CA 1.234 56.705 55.803 -0.553 0.000 0.855 118 Q CB 0.009 28.454 28.738 -0.489 0.000 0.918 118 Q HN 0.515 nan 8.270 nan 0.000 0.444 119 Q N 0.368 119.965 119.800 -0.338 0.000 2.389 119 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 119 Q C 1.378 177.214 176.000 -0.273 0.000 0.944 119 Q CA 1.087 56.748 55.803 -0.237 0.000 0.908 119 Q CB 0.660 29.316 28.738 -0.137 0.000 1.002 119 Q HN 0.332 nan 8.270 nan 0.000 0.493 120 V N -5.666 113.987 119.914 -0.435 0.000 3.392 120 V HA 0.555 4.675 4.120 -0.000 0.000 0.285 120 V C 0.761 176.652 176.094 -0.338 0.000 1.582 120 V CA 0.309 62.378 62.300 -0.384 0.000 1.034 120 V CB 0.632 32.148 31.823 -0.512 0.000 0.846 120 V HN 0.117 nan 8.190 nan 0.000 0.431 121 A N 0.238 122.783 122.820 -0.457 0.000 2.571 121 A HA 0.711 5.031 4.320 -0.000 0.000 0.274 121 A C 0.340 177.579 177.584 -0.576 0.000 1.196 121 A CA 0.125 51.891 52.037 -0.451 0.000 0.957 121 A CB 0.408 19.099 19.000 -0.515 0.000 1.150 121 A HN 0.381 nan 8.150 nan 0.000 0.539 122 V N 1.159 120.800 119.914 -0.455 0.000 2.432 122 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 122 V C 0.555 176.443 176.094 -0.344 0.000 1.043 122 V CA -0.507 61.549 62.300 -0.406 0.000 0.925 122 V CB 1.193 32.827 31.823 -0.315 0.000 0.985 122 V HN 0.523 nan 8.190 nan 0.000 0.466 123 R N 6.906 127.189 120.500 -0.362 0.000 2.220 123 R HA 0.363 4.703 4.340 -0.000 0.000 0.340 123 R C -1.648 174.586 176.300 -0.110 0.000 1.076 123 R CA -1.140 54.827 56.100 -0.221 0.000 0.920 123 R CB 0.612 30.776 30.300 -0.228 0.000 1.062 123 R HN 0.681 nan 8.270 nan 0.000 0.469 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 124 P CB 0.000 31.683 31.700 -0.029 0.000 0.726